9-amino-12-ethyl-4-fluoro-N-[5-fluoro-4-[4-(4-methyl-4,7-diazaspiro[2.5]octane-7-carbonyl)piperidin-1-yl]piperidin-3-yl]-2,12-dimethyl-8-aza-2-azoniabicyclo[5.3.2]dodec-2-ene-10-carboxamide

C33H57F2N8O2+ — CID 123913346

IUPAC9-amino-12-ethyl-4-fluoro-N-[5-fluoro-4-[4-(4-methyl-4,7-diazaspiro[2.5]octane-7-carbonyl)piperidin-1-yl]piperidin-3-yl]-2,12-dimethyl-8-aza-2-azoniabicyclo[5.3.2]dodec-2-ene-10-carboxamide
SMILESCCC1(C)CC2C(C(=O)NC3CNCC(F)C3N3CCC(C(=O)N4CCN(C)C5(CC5)C4)CC3)C(N)NC1CCC(F)/C=[N+]\2C
InChIInChI=1S/C33H56F2N8O2/c1-5-32(2)16-25-27(29(36)39-26(32)7-6-22(34)19-40(25)3)30(44)38-24-18-37-17-23(35)28(24)42-12-8-21(9-13-42)31(45)43-15-14-41(4)33(20-43)10-11-33/h19,21-29,37,39H,5-18,20,36H2,1-4H3/p+1/b40-19-
InChIKeyFSWBFHDVAATIFV-WJMGCSMVSA-O
MW635.87 g/mol
LogP0.69
Rot. Bonds5

About 9-amino-12-ethyl-4-fluoro-N-[5-fluoro-4-[4-(4-methyl-4,7-diazaspiro[2.5]octane-7-carbonyl)piperidin-1-yl]piperidin-3-yl]-2,12-dimethyl-8-aza-2-azoniabicyclo[5.3.2]dodec-2-ene-10-carboxamide

9-amino-12-ethyl-4-fluoro-N-[5-fluoro-4-[4-(4-methyl-4,7-diazaspiro[2.5]octane-7-carbonyl)piperidin-1-yl]piperidin-3-yl]-2,12-dimethyl-8-aza-2-azoniabicyclo[5.3.2]dodec-2-ene-10-carboxamide (PubChem CID 123913346) has the molecular formula C33H57F2N8O2+ and a molecular weight of 635.87 g/mol. Its IUPAC name is 9-amino-12-ethyl-4-fluoro-N-[5-fluoro-4-[4-(4-methyl-4,7-diazaspiro[2.5]octane-7-carbonyl)piperidin-1-yl]piperidin-3-yl]-2,12-dimethyl-8-aza-2-azoniabicyclo[5.3.2]dodec-2-ene-10-carboxamide.

Molecular Properties

Compound Name9-amino-12-ethyl-4-fluoro-N-[5-fluoro-4-[4-(4-methyl-4,7-diazaspiro[2.5]octane-7-carbonyl)piperidin-1-yl]piperidin-3-yl]-2,12-dimethyl-8-aza-2-azoniabicyclo[5.3.2]dodec-2-ene-10-carboxamide
PubChem CID123913346
Molecular FormulaC33H57F2N8O2+
Molecular Weight635.87 g/mol
Exact Mass635.46
IUPAC Name9-amino-12-ethyl-4-fluoro-N-[5-fluoro-4-[4-(4-methyl-4,7-diazaspiro[2.5]octane-7-carbonyl)piperidin-1-yl]piperidin-3-yl]-2,12-dimethyl-8-aza-2-azoniabicyclo[5.3.2]dodec-2-ene-10-carboxamide
SMILESCCC1(C)CC2C(C(=O)NC3CNCC(F)C3N3CCC(C(=O)N4CCN(C)C5(CC5)C4)CC3)C(N)NC1CCC(F)/C=[N+]\2C
InChIInChI=1S/C33H56F2N8O2/c1-5-32(2)16-25-27(29(36)39-26(32)7-6-22(34)19-40(25)3)30(44)38-24-18-37-17-23(35)28(24)42-12-8-21(9-13-42)31(45)43-15-14-41(4)33(20-43)10-11-33/h19,21-29,37,39H,5-18,20,36H2,1-4H3/p+1/b40-19-
InChIKeyFSWBFHDVAATIFV-WJMGCSMVSA-O
XLogP0.69
TPSA108.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.87
LogP ≤ 50.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 9-amino-12-ethyl-4-fluoro-N-[5-fluoro-4-[4-(4-methyl-4,7-diazaspiro[2.5]octane-7-carbonyl)piperidin-1-yl]piperidin-3-yl]-2,12-dimethyl-8-aza-2-azoniabicyclo[5.3.2]dodec-2-ene-10-carboxamide with MolForge

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Related Compounds

3,3-diamino-2-(1-ethyl-6-fluoro-8-propyl-4-azabicyclo[6.1.0]non-4-en-3-yl)-N-[5-methyl-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
CID 123145905
2-amino-5-ethyl-7-fluoro-N-[5-fluoro-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-4-methyl-10-(2-methylpentan-2-yl)-1,2,3,4,7,8,9,10-octahydro-1,5-diazecin-5-ium-3-carboxamide
CID 123186167
9-amino-4-(cyanomethyl)-2,12-diethyl-N-[5-fluoro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-12-methyl-8-aza-2-azoniabicyclo[5.3.2]dodec-2-ene-10-carboxamide
CID 123260595
3,3-diamino-N-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.6]dodec-9-en-8-yl)propanamide
CID 123631166
3,3-diamino-2-(4-ethyl-8-fluoro-4-pentyl-2,3,5,6,7,8-hexahydroazonin-2-yl)-N-[4-(8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide
CID 123708999
1-[3-[[3,3-diamino-2-(5-ethyl-3-fluoro-1-azoniabicyclo[3.3.2]dec-1-en-9-yl)propanoyl]amino]piperidin-4-yl]-N,N-dimethylpiperidine-4-carboxamide
CID 124026088
3,3-diamino-2-[(4R)-4-ethyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl]-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
CID 138645901
3,3-diamino-N-[(4S)-5-butyl-4-[4-[(3S)-3,4-dimethylpiperazine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(3-fluoro-6-methyl-6-propyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)propanamide
CID 138645971
8-amino-11-butyl-4-fluoro-N-[5-fluoro-4-(4-imidazolidin-1-ylpiperidin-1-yl)piperidin-3-yl]-11-methyl-2,7-diazabicyclo[4.3.2]undec-2-ene-9-carboxamide
CID 155151073
2-(diaminomethyl)-3-[(5-ethyl-2-fluoro-5,6-dimethylnonylidene)amino]-N-[4-[1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]piperidin-3-yl]butanamide
CID 156280930
N-[4-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)piperidin-1-yl]-5-fluoropiperidin-3-yl]-9-amino-12-butyl-12-ethyl-4-fluoro-2,8-diazabicyclo[5.3.2]dodec-2-ene-10-carboxamide
CID 156302476

Frequently Asked Questions

What is the IUPAC name of 9-amino-12-ethyl-4-fluoro-N-[5-fluoro-4-[4-(4-methyl-4,7-diazaspiro[2.5]octane-7-carbonyl)piperidin-1-yl]piperidin-3-yl]-2,12-dimethyl-8-aza-2-azoniabicyclo[5.3.2]dodec-2-ene-10-carboxamide?
The IUPAC name of 9-amino-12-ethyl-4-fluoro-N-[5-fluoro-4-[4-(4-methyl-4,7-diazaspiro[2.5]octane-7-carbonyl)piperidin-1-yl]piperidin-3-yl]-2,12-dimethyl-8-aza-2-azoniabicyclo[5.3.2]dodec-2-ene-10-carboxamide (CID 123913346) is 9-amino-12-ethyl-4-fluoro-N-[5-fluoro-4-[4-(4-methyl-4,7-diazaspiro[2.5]octane-7-carbonyl)piperidin-1-yl]piperidin-3-yl]-2,12-dimethyl-8-aza-2-azoniabicyclo[5.3.2]dodec-2-ene-10-carboxamide.
What is the SMILES notation for 9-amino-12-ethyl-4-fluoro-N-[5-fluoro-4-[4-(4-methyl-4,7-diazaspiro[2.5]octane-7-carbonyl)piperidin-1-yl]piperidin-3-yl]-2,12-dimethyl-8-aza-2-azoniabicyclo[5.3.2]dodec-2-ene-10-carboxamide?
The canonical SMILES for 9-amino-12-ethyl-4-fluoro-N-[5-fluoro-4-[4-(4-methyl-4,7-diazaspiro[2.5]octane-7-carbonyl)piperidin-1-yl]piperidin-3-yl]-2,12-dimethyl-8-aza-2-azoniabicyclo[5.3.2]dodec-2-ene-10-carboxamide is CCC1(C)CC2C(C(=O)NC3CNCC(F)C3N3CCC(C(=O)N4CCN(C)C5(CC5)C4)CC3)C(N)NC1CCC(F)/C=[N+]\2C.
What is the InChIKey of 9-amino-12-ethyl-4-fluoro-N-[5-fluoro-4-[4-(4-methyl-4,7-diazaspiro[2.5]octane-7-carbonyl)piperidin-1-yl]piperidin-3-yl]-2,12-dimethyl-8-aza-2-azoniabicyclo[5.3.2]dodec-2-ene-10-carboxamide?
The InChIKey is FSWBFHDVAATIFV-WJMGCSMVSA-O. The full InChI is InChI=1S/C33H56F2N8O2/c1-5-32(2)16-25-27(29(36)39-26(32)7-6-22(34)19-40(25)3)30(44)38-24-18-37-17-23(35)28(24)42-12-8-21(9-13-42)31(45)43-15-14-41(4)33(20-43)10-11-33/h19,21-29,37,39H,5-18,20,36H2,1-4H3/p+1/b40-19-.
What are the key properties of 9-amino-12-ethyl-4-fluoro-N-[5-fluoro-4-[4-(4-methyl-4,7-diazaspiro[2.5]octane-7-carbonyl)piperidin-1-yl]piperidin-3-yl]-2,12-dimethyl-8-aza-2-azoniabicyclo[5.3.2]dodec-2-ene-10-carboxamide?
9-amino-12-ethyl-4-fluoro-N-[5-fluoro-4-[4-(4-methyl-4,7-diazaspiro[2.5]octane-7-carbonyl)piperidin-1-yl]piperidin-3-yl]-2,12-dimethyl-8-aza-2-azoniabicyclo[5.3.2]dodec-2-ene-10-carboxamide has a molecular weight of 635.87 g/mol, XLogP of 0.69, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-12-ethyl-4-fluoro-N-[5-fluoro-4-[4-(4-methyl-4,7-diazaspiro[2.5]octane-7-carbonyl)piperidin-1-yl]piperidin-3-yl]-2,12-dimethyl-8-aza-2-azoniabicyclo[5.3.2]dodec-2-ene-10-carboxamide is sourced from PubChem (CID 123913346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).